methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C17H18ClN3O4S — CID 135734731

IUPACmethyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C17H18ClN3O4S/c1-9-4-10(2)16(12(18)5-9)20-14(23)8-26-17-19-11(6-13(22)21-17)7-15(24)25-3/h4-6H,7-8H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyQMTNIBJETUTIDT-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135734731) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135734731
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Namemethyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C17H18ClN3O4S/c1-9-4-10(2)16(12(18)5-9)20-14(23)8-26-17-19-11(6-13(22)21-17)7-15(24)25-3/h4-6H,7-8H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyQMTNIBJETUTIDT-UHFFFAOYSA-N
XLogP2.49
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 136685117
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 136686058
methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597104
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135561663
N-(2-chloro-4,6-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460296
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135734731) is methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is QMTNIBJETUTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-9-4-10(2)16(12(18)5-9)20-14(23)8-26-17-19-11(6-13(22)21-17)7-15(24)25-3/h4-6H,7-8H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 395.87 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135734731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).